Ratkova, Ekaterina L. and Chuev, Gennady N. and Sergiievskyi, Volodymyr P. and Fedorov, Maxim V. (2010) An accurate prediction of hydration free energies by combination of molecular integral equations theory with structural descriptors. Journal of Physical Chemistry B, 114 (37). pp. 12068-12079. ISSN 1520-6106Full text not available in this repository. (Request a copy from the Strathclyde author)
In this work, we report a novel method for the estimation of the hydration free energy of organic molecules, the structural descriptors correction (SDC) model. The method is based on a combination of the reference interaction site model (RISM) with several empirical corrections. The model requires only a small number of chemical descriptors associated with the main features of the chemical structure of solutes: excluded volume, branch, double bond, benzene ring, hydroxyl group, halogen atom, aldehyde group, ketone group, ether group, and phenol fragment. The optimum model was selected after testing of different RISM free energy expressions on a training set of 65 molecules. We show that the correction parameters of the SDC model are transferable between different chemical classes, which allows one to cover a wide range of organic solutes. The new model substantially increases the accuracy of calculated HFEs by RISM giving the standard deviation of the error for a test set of 120 organic molecules around 1.2 kcal/mol.
|Keywords:||interaction site model, solvation free-energy, repulsive bridge correction, thermodynamics, crystal lattice-energy, drug solubility, atom force-field, aqueous solutions, Physics, Materials Chemistry, Surfaces, Coatings and Films, Physical and Theoretical Chemistry|
|Subjects:||Science > Physics|
|Department:||Faculty of Science > Physics|
|Depositing user:||Pure Administrator|
|Date Deposited:||08 Nov 2011 16:09|
|Last modified:||27 May 2016 03:53|